propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate

C22H32FN3O3 — CID 162735146

IUPACpropan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](C)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C22H32FN3O3/c1-14(2)29-21(27)26-8-4-5-15(3)19(26)13-28-18-6-7-22(10-16(22)9-18)20-24-11-17(23)12-25-20/h11-12,14-16,18-19H,4-10,13H2,1-3H3/t15-,16?,18?,19-,22?/m0/s1
InChIKeyUJTHJSVPLGUMFW-UFSWLBATSA-N
MW405.51 g/mol
LogP4.09
Rot. Bonds5

About propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate

propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate (PubChem CID 162735146) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate
PubChem CID162735146
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Namepropan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](C)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C22H32FN3O3/c1-14(2)29-21(27)26-8-4-5-15(3)19(26)13-28-18-6-7-22(10-16(22)9-18)20-24-11-17(23)12-25-20/h11-12,14-16,18-19H,4-10,13H2,1-3H3/t15-,16?,18?,19-,22?/m0/s1
InChIKeyUJTHJSVPLGUMFW-UFSWLBATSA-N
XLogP4.09
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate (CID 162735146) is propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](C)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1.
What is the InChIKey of propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is UJTHJSVPLGUMFW-UFSWLBATSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-14(2)29-21(27)26-8-4-5-15(3)19(26)13-28-18-6-7-22(10-16(22)9-18)20-24-11-17(23)12-25-20/h11-12,14-16,18-19H,4-10,13H2,1-3H3/t15-,16?,18?,19-,22?/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate?
propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 405.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 162735146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).